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Information card for entry 7160414
Preview
| Coordinates | 7160414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 Cl N O2 S |
|---|---|
| Calculated formula | C14 H12 Cl N O2 S |
| Title of publication | Base-controlled Regioselectivity via Distinct Mechanisms During C–H Thionation of Azinium Salts with Elemental Sulfur |
| Authors of publication | Kositova, Olga A.; Bugaenko, Dmitry; Gontcharenko , Victoria E.; Nechaev, Mikhail; Karchava, Alexander |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2025 |
| a | 26.6824 ± 0.0009 Å |
| b | 7.1838 ± 0.0003 Å |
| c | 13.9128 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2666.82 ± 0.16 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298457 (current) | 2025-03-15 | cif/ Adding structures of 7160414 via cif-deposit CGI script. |
7160414.cif |
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Users of the data should acknowledge the original authors of the
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